Compound Detail
CHEMBL5766123
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O=C(CCSc1nc2ccccc2c(=O)[nH]1)N[C@H]1C[C@H](c2nnc(-c3ccccc3)o2)C1
Basic Information
| ChEMBL ID | CHEMBL5766123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFLAMXGZJOGJGE-WKILWMFISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
3.52
ALogP
7
HBA
2
HBD
113.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 CHEMBL6164 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| Poly [ADP-ribose] polymerase 2 CHEMBL5366 | IC50 | 5.4 | 5.4 | 3970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase tankyrase-1 | IC50 | = | 0.0891 | nM | 10.05 | Biochemical Assay: The tankyrase 1 biochemical activity of the compounds was ass... | - |
| Poly [ADP-ribose] polymerase 2 | IC50 | = | 3970.0 | nM | 5.4 | Biochemical Assay: PARP1 biochemical assay was purchased as a kit from Trevigen ... | - |
Data from ChEMBL 36 via Core Engine